Methyl 2-nitro-4-(trifluoromethyl)benzoate

Base Information

• Chemical Name: Methyl 2-nitro-4-(trifluoromethyl)benzoate
• CAS No.: 228418-45-9
• Molecular Formula: C9H6F3NO4
• Molecular Weight: 249.146
• Hs Code.: 2916399090
• European Community (EC) Number: 642-713-5
• DSSTox Substance ID: DTXSID70460955
• Wikidata: Q72493853
• Mol file: 228418-45-9.mol

Synonyms:Methyl 2-nitro-4-(trifluoromethyl)benzoate;228418-45-9;MFCD08282772;Benzoic acid, 2-nitro-4-(trifluoromethyl)-, methyl ester;Methyl 2-nitro-4-trifluoromethylbenzoate;METHYL2-NITRO-4-(TRIFLUOROMETHYL)BENZOATE;SCHEMBL1450704;AMY8847;DTXSID70460955;CK2217;AKOS015995350;AS-9388;Methyl 2-Nitro4-trifluoromethylbenzoate;Methyl 2-Nitro-4 trifluoromethylbenzoate;SY024500;2-NITRO-4-(TRIFLUOROMETHYL)BENZOATE;CS-0094440;FT-0703176;A878421;2-nitro-4-trifluoromethyl-benzoic acid methyl ester;benzoic acid,2-nitro-4-(trifluoromethyl)-,methyl ester;Z1273985461

Chemical Property of Methyl 2-nitro-4-(trifluoromethyl)benzoate

Chemical Property:

• Vapor Pressure: 0.0063mmHg at 25°C
• Refractive Index: 1.485
• Boiling Point: 271.831 °C at 760 mmHg
• Flash Point: 118.199 °C
• PSA: 72.12000
• Density: 1.443 g/cm³
• LogP: 2.92340
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 249.02489216
• Heavy Atom Count: 17
• Complexity: 312

Purity/Quality:

99%min ^*data from raw suppliers

Methyl2-Nitro-4-(trifluoromethyl)benzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-]
• Uses: Methyl 2-Nitro-4-(trifluoromethyl)benzoate has been used in the synthesis of isoxazolinone antibacterial agents, using nitrogen as a replacement for the stereogenic center of the molecule. Also used in the preparation of benzo[b]azepines as inhibitors of cholesterol ester transfer.n

Technology Process of Methyl 2-nitro-4-(trifluoromethyl)benzoate

There total 7 articles about Methyl 2-nitro-4-(trifluoromethyl)benzoate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 100.0%

Trimethyl orthoacetate (1445-45-0) + 2-nitro-4-trifluoromethylbenzoic acid (320-94-5) → methyl 2-nitro-4-trifluoromethylbenzoate (228418-45-9)

Guidance literature:

In toluene; at 80 ℃; for 16h;

Reference yield: 99.0%

methanol (67-56-1) + 2-nitro-4-trifluoromethylbenzoic acid (320-94-5) → methyl 2-nitro-4-trifluoromethylbenzoate (228418-45-9)

Guidance literature:

With sulfuric acid; at 20 ℃; for 48h; Heating / reflux;

Reference yield: 98.0%

2-nitro-4-trifluoromethylbenzoic acid (320-94-5) → methyl 2-nitro-4-trifluoromethylbenzoate (228418-45-9)

Guidance literature:

With conc H₂SO₄; In methanol;

upstream raw materials:

methanol

carbon monoxide

1-bromo-4-trifluoromethyl-2-nitrobenzene

2-chloro-3-nitro-5-trifluoromethylbenzene

Downstream raw materials:

methyl 2-methylmercapto-4-(trifluoromethyl)benzoate

methyl 2-Amino-4-(trifluoromethyl)benzoate

methyl 2-(acetylamino)-3-nitro-4-(trifluoromethyl)benzoate

methyl 2-amino-3-nitro-4-(trifluoromethyl)benzoate

Refernces

• 1、 -. "Preparation method of 1-cyclopropyl-3-(2-methylthio-4-trifluoromethylphenyl)propyl-1,3-dione". Paragraph 0062-0066; 0068-0072. . Retrieved 2019/07/04.
• 2、 -. "Inhibition Of Raf Kinase Using Symmetrical And Unsymmetrical Substituted Diphenyl Ureas". Page/Page column 10. . Retrieved 2008/12/04.